1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone

C10H16N4O2 — CID 129495741

IUPAC1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Cn2cc(CO)nn2)C1
InChIInChI=1S/C10H16N4O2/c1-8(16)13-3-2-9(4-13)5-14-6-10(7-15)11-12-14/h6,9,15H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyPGKASGVCTYNWDH-VIFPVBQESA-N
MW224.26 g/mol
LogP-0.36
Rot. Bonds3

About 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 129495741) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID129495741
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Cn2cc(CO)nn2)C1
InChIInChI=1S/C10H16N4O2/c1-8(16)13-3-2-9(4-13)5-14-6-10(7-15)11-12-14/h6,9,15H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyPGKASGVCTYNWDH-VIFPVBQESA-N
XLogP-0.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
cycloheptyl-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986620
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
1-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 31193716
[1-[[1-(5-methylhexan-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 46993018
[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 45210866
[(3R)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 29185158
[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 46997721
[1-(piperidin-4-ylmethyl)triazol-4-yl]methanol
CID 86262272
[1-(oxolan-3-ylmethyl)triazol-4-yl]methanol
CID 62400526
2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid
CID 167906787
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 129495741) is 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Cn2cc(CO)nn2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is PGKASGVCTYNWDH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N4O2/c1-8(16)13-3-2-9(4-13)5-14-6-10(7-15)11-12-14/h6,9,15H,2-5,7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 224.26 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129495741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).